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2-hydroxyestrone-1-S-glutathione

PropertiesImage
MNX_IDMNXM35158 Image of MNXM35158
referencebiggM:CE5242
formulaC28H36N3O9S
global charge-1
mol weight590.675
InChIKeyDGWRLJJHHOOYBF-DVFAMAHMSA-M
InChIInChI=1S/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/p-1/t14?,15?,16?,17-,18-,28+/m1/s1
SMILESC[C@]12CCC3C4=C(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(O)=C(O)C=C4CCC3C1CCC2=O
MNX internals
InChI (mnx)InChI=1/C28H37N3O9S/c1-28-9-8-15-14(16(28)4-6-20(28)33)3-2-13-10-19(32)24(37)25(23(13)15)41-12-18(26(38)30-11-22(35)36)31-21(34)7-5-17(29)27(39)40/h10,14-18,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t14?,15?,16?,17-,18-,28+/m1/s1 Image of MNXM35158
SMILES (mnx)[CH3:1][C@:28]12[CH2:9][CH2:8][CH:15]3[CH:14]([CH2:3][CH2:2][C:13]4=[CH:10][C:19]([OH:32])=[C:24]([OH:37])[C:25]([S:41][CH2:12][C@H:18]([C:26](=[N:30][CH2:11][C:22](=[O:35])[OH:36])[OH:38])[N:31]=[C:21]([CH2:7][CH2:5][C@H:17]([C:27](=[O:39])[OH:40])[NH2:29])[OH:34])=[C:23]43)[CH:16]1[CH2:4][CH2:6][C:20]2=[O:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE5242
biggM:CE5242
vmhM:CE5242
vmhmetabolite:CE5242
DGWRLJJHHOOYBF-DVFAMAHMSA-M 		2-hydroxyestrone-1-S-glutathione
hmdb:HMDB0012623
DGWRLJJHHOOYBF-DVFAMAHMSA-N 		2-Hydroxyestrone-1-S-glutathione
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-3-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-4,5-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
2,3-Dihydroxy-1,3,5[10]-estratriene-17-one-1-S-glutathione

hmdb:HMDB12623
biggM:M_CE5242
vmhM:M_CE5242 		secondary/obsolete/fantasy identifier